CID 16227093

885531-04-4

Structural Information

Molecular Formula

C₈H₆Cl₂O₂

SMILES

C1OC2=C(O1)C(=CC(=C2)CCl)Cl

InChI

InChI=1S/C8H6Cl2O2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2

InChIKey

HIBLZHMSBAYVEO-UHFFFAOYSA-N

Compound name

4-chloro-6-(chloromethyl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 203.97449 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.981766	138.3
[M+Na]+	226.963708	149.5
[M-H]-	202.967214	143.7
[M+NH4]+	222.008313	159.2
[M+K]+	242.937648	146.9
[M+H-H2O]+	186.971750	135.1
[M+HCOO]-	248.972691	151.0
[M+CH3COO]-	262.988341	152.7
[M+Na-2H]-	224.949156	145.5
[M]+	203.97394142	143.6
[M]-	203.97503858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe